2-fluoro-5-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol

C23H24F4N2O2S — CID 58543971

About 2-fluoro-5-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol

2-fluoro-5-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol (PubChem CID 58543971) has the molecular formula C23H24F4N2O2S and a molecular weight of 468.52 g/mol. Its IUPAC name is 2-fluoro-5-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol.

Molecular Properties

• Compound Name: 2-fluoro-5-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol
• PubChem CID: 58543971
• Molecular Formula: C23H24F4N2O2S
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.15
• IUPAC Name: 2-fluoro-5-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol
• SMILES: Cc1ccc2c(NC(c3ccc(F)c(O)c3)C(O)(CSC(C)C)C(F)(F)F)cccc2n1
• InChI: InChI=1S/C23H24F4N2O2S/c1-13(2)32-12-22(31,23(25,26)27)21(15-8-10-17(24)20(30)11-15)29-19-6-4-5-18-16(19)9-7-14(3)28-18/h4-11,13,21,29-31H,12H2,1-3H3
• InChIKey: RXWCENQKWNFNQP-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 65.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol?

The IUPAC name of 2-fluoro-5-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol (CID 58543971) is 2-fluoro-5-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol.

What is the SMILES notation for 2-fluoro-5-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol?

The canonical SMILES for 2-fluoro-5-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol is Cc1ccc2c(NC(c3ccc(F)c(O)c3)C(O)(CSC(C)C)C(F)(F)F)cccc2n1.

What is the InChIKey of 2-fluoro-5-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol?

The InChIKey is RXWCENQKWNFNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O2S/c1-13(2)32-12-22(31,23(25,26)27)21(15-8-10-17(24)20(30)11-15)29-19-6-4-5-18-16(19)9-7-14(3)28-18/h4-11,13,21,29-31H,12H2,1-3H3.

What are the key properties of 2-fluoro-5-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol?

2-fluoro-5-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol has a molecular weight of 468.52 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol is sourced from PubChem (CID 58543971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).